LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for VOH system
# .....

units           real

atom_style      charge
read_data       data.VOH
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  100 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.V_O_C_H H C O V
Reading potential file ffield.reax.V_O_C_H with DATE: 2011-02-18
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:289)

neighbor        2 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep        0.25

#dump           1 all atom 30 dump.reax.voh
thermo 100
run             2000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 10.04 | 11.12 | 12.06 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -10246.825      0             -10246.825      42.256092    
       100   83.813732     -10238.056      0             -10213.322     -246.39794    
       200   128.4729      -10221.424      0             -10183.511     -896.07308    
       300   199.45765     -10218.342      0             -10159.482     -66.695871    
       400   243.93632     -10211.649      0             -10139.663     -1073.2779    
       500   314.81228     -10216.592      0             -10123.691      542.5312     
       600   361.46099     -10217.717      0             -10111.05       205.56032    
       700   392.16903     -10215.815      0             -10100.086     -283.00265    
       800   392.48962     -10206.909      0             -10091.085      953.23878    
       900   426.50866     -10209.352      0             -10083.489      474.04312    
      1000   398.23724     -10195.104      0             -10077.584      243.52194    
      1100   414.05514     -10192.081      0             -10069.893      1063.726     
      1200   442.70432     -10196.633      0             -10065.99      -1189.8309    
      1300   470.32067     -10201.251      0             -10062.459     -132.41831    
      1400   447.00366     -10189.087      0             -10057.177      10.168781    
      1500   475.77239     -10195.599      0             -10055.199     -877.85409    
      1600   440.43788     -10181.066      0             -10051.092      580.25473    
      1700   517.37824     -10201.044      0             -10048.366      136.09841    
      1800   461.75464     -10182.78       0             -10046.517     -259.88878    
      1900   464.0812      -10181.158      0             -10044.207      1566.4734    
      2000   476.55134     -10183.975      0             -10043.344     -884.37537    
Loop time of 1.16101 on 4 procs for 2000 steps with 100 atoms

Performance: 37.209 ns/day, 0.645 hours/ns, 1722.640 timesteps/s, 172.264 katom-step/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.65447    | 0.69002    | 0.77443    |   6.0 | 59.43
Neigh   | 0.050397   | 0.060259   | 0.06883    |   2.7 |  5.19
Comm    | 0.03061    | 0.1145     | 0.15016    |  14.5 |  9.86
Output  | 0.00039488 | 0.00043537 | 0.00055434 |   0.0 |  0.04
Modify  | 0.28585    | 0.29446    | 0.30467    |   1.2 | 25.36
Other   |            | 0.00134    |            |       |  0.12

Nlocal:             25 ave          36 max          10 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost:         385.75 ave         472 max         299 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:           1077 ave        1693 max         379 min
Histogram: 1 0 0 1 0 0 0 0 1 1

Total # of neighbors = 4308
Ave neighs/atom = 43.08
Neighbor list builds = 200
Dangerous builds not checked
Total wall time: 0:00:01
